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NaCrH6

Alexandria ALEX

Alex-ID: agm079342957 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaCrH6
Alex-ID
agm079342957
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
50.07
ų
Cell a
3.0733
Å
Cell b
3.0730
Å
Cell c
5.3015
Å
α angle
89.64
°
β angle
89.62
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCrH6
Na
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.0259
eV/atom
Corrected total energy
-30.5882
eV
Raw total energy
-30.5882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
0.8016
Total magnetisation
0.9993
μB

Additional Information

Prototype ID

ABC6_34_spg2

Decomposition

Na3CrH8 NaH7 CrH

Computed at

2025-06-26 09:42:19

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079342957).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm079342957
data_agm079342957
_cell_length_a     3.07327
_cell_length_b     3.07301
_cell_length_c     5.30146
_cell_angle_alpha  89.64251
_cell_angle_beta   89.62029
_cell_angle_gamma  89.93420
_cell_volume       50.06575
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.06243 0.06246 0.93760 1.00000
  Cr1 Cr 0.56235 0.56221 0.43750 1.00000
  H1 H 0.06079 0.56262 0.59609 1.00000
  H2 H 0.56249 0.06090 0.59611 1.00000
  H3 H 0.56003 0.56018 0.74990 1.00000
  H4 H 0.56243 0.06425 0.27887 1.00000
  H5 H 0.56511 0.56494 0.12507 1.00000
  H6 H 0.06438 0.56244 0.27885 1.00000
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